1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one

C21H31NO3 — CID 118739557

IUPAC1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOCC1COCCC12CCN(C(=O)CCc1ccccc1C)CC2
InChIInChI=1S/C21H31NO3/c1-17-5-3-4-6-18(17)7-8-20(23)22-12-9-21(10-13-22)11-14-25-16-19(21)15-24-2/h3-6,19H,7-16H2,1-2H3
InChIKeyIXLRVELMWWHNAU-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.22
Rot. Bonds5

About 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one

1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 118739557) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID118739557
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOCC1COCCC12CCN(C(=O)CCc1ccccc1C)CC2
InChIInChI=1S/C21H31NO3/c1-17-5-3-4-6-18(17)7-8-20(23)22-12-9-21(10-13-22)11-14-25-16-19(21)15-24-2/h3-6,19H,7-16H2,1-2H3
InChIKeyIXLRVELMWWHNAU-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Phenyl-tetrahydro-pyran-4-yl)-piperidin-1-yl-methanone
CID 649168
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-(3-phenylbutanoyl)-3-piperidinecarboxylate
CID 2914344
Ethyl 1-(3,3-diphenylpropanoyl)piperidine-3-carboxylate
CID 2905435
N-Methyl-N-[(oxan-4-YL)methyl]-4-phenylbutanamide
CID 91914992
Ethyl 3-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 46942771
Ethyl 1-(2,2-diphenylacetyl)-3-methylpiperidine-3-carboxylate
CID 49791172
2-(2-Fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-YL]ethan-1-one
CID 53150862
2-(4-Fluorophenyl)-1-[4-(2-methoxyethyl)piperidino]-1-ethanone
CID 53150869
1-(4-Benzylpiperidin-1-yl)-2-(oxan-4-yl)ethan-1-one
CID 91918181
2-(2,3-dihydro-1H-inden-2-yl)-1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 118739559
2-(4-Fluorophenyl)-1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 118739565

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one (CID 118739557) is 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one is COCC1COCCC12CCN(C(=O)CCc1ccccc1C)CC2.
What is the InChIKey of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is IXLRVELMWWHNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-17-5-3-4-6-18(17)7-8-20(23)22-12-9-21(10-13-22)11-14-25-16-19(21)15-24-2/h3-6,19H,7-16H2,1-2H3.
What are the key properties of 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one?
1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 345.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 118739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).